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CeZnRu

Alexandria ALEX

Alex-ID: agm005644747 · Space group: P4/nmm (#129)

Basic Information

Formula
CeZnRu
Alex-ID
agm005644747
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
120.44
ų
Cell a
4.6237
Å
Cell b
5.6332
Å
Cell c
4.6240
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeZnRu
Ce
2.00 · 33.3%
Zn
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4130
eV/atom
Corrected total energy
-35.4538
eV
Raw total energy
-35.4538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
3.6557
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_625_spg129

Decomposition

CeZnRu

Computed at

2023-06-18 16:24:44.360711

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005644747).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005644747
data_agm005644747
_cell_length_a     4.62365
_cell_length_b     5.63319
_cell_length_c     4.62402
_cell_angle_alpha  89.99561
_cell_angle_beta   90.00448
_cell_angle_gamma  89.99791
_cell_volume       120.43689
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ce1 Ce 0.75225 0.64617 0.25214 1.00000
  Ce2 Ce 0.25223 0.36156 0.75108 1.00000
  Zn1 Zn 0.75222 0.00386 0.75259 1.00000
  Zn2 Zn 0.25226 0.00387 0.25064 1.00000
  Ru1 Ru 0.75226 0.24491 0.25251 1.00000
  Ru2 Ru 0.25223 0.76278 0.75074 1.00000
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